(3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-ol

• ChemBase编号: 742715
• 分子式: C17H24F3N3O
• 平均质量: 343.3871696
• 单一同位素质量: 343.18714706
• SMILES: N1(C[C@H](N2CCN(CC2)C)[C@H](C1)O)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CN1CCN(CC1)[C@H]1CN(C[C@@H]1O)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H24F3N3O/c1-21-6-8-23(9-7-21)15-11-22(12-16(15)24)10-13-4-2-3-5-14(13)17(18,19)20/h2-5,15-16,24H,6-12H2,1H3/t15-,16-/m0/s1
• InChIKey: UAKCJCGGQFJLGO-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-methylpiperazin-1-yl)-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-ol
• 别名: (3S*,4S*)-4-(4-methylpiperazin-1-yl)-1-[2-(trifluoromethyl)benzyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.184803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2965894
• LogD (pH = 7.4): 0.7870604
• Log P: 1.9161624
• 摩尔折射率: 88.3073 cm^3
• 极化性: 33.483345 Å^3
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.15
• LOG S: -0.82
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 4